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Chemical ID: 4506125
Chemical ID:
4506125
Name [?]:
2-phenylimino-5-(p-tolylmethylene)thiazolidin-4-one
SMILES [?]:
Cc1ccc(cc1)C=C2C(=O)NC(=Nc3ccccc3)S2
InChi [?]:
InChI=1/C17H14N2OS/c1-12-7-9-13(10-8-12)11-15-16(20)19-17(21-15)18-14-5-3-2-4-6-14/h2-11H,1H3,(H,18,19,20)
InChi Info:
AuxInfo=1/1/N:1,18,17,19,16,20,3,7,4,6,8,2,5,15,9,10,13,14,12,11,21/E:(3,4)(5,6)(7,8)(9,10)/rA:21nCCCCCCCCCCONCNCCCCCCS/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s9s13;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14N2OS |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.226 |
Area: | 486.357 |
Solvation: | -1.9329 |
Coulombic: | -30.404 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 2 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 294.372 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.53 |
LogP (Chemaxon): | 4.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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